N-(2-methylbutan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide

C16H28N4OS — CID 47542895

IUPACN-(2-methylbutan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide
SMILESCCC(C)(C)NC(=O)CN1CCCN(c2nc(C)cs2)CC1
InChIInChI=1S/C16H28N4OS/c1-5-16(3,4)18-14(21)11-19-7-6-8-20(10-9-19)15-17-13(2)12-22-15/h12H,5-11H2,1-4H3,(H,18,21)
InChIKeyYRLBJCRJQHGLFM-UHFFFAOYSA-N
MW324.49 g/mol
LogP2.27
Rot. Bonds5

About N-(2-methylbutan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide

N-(2-methylbutan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide (PubChem CID 47542895) has the molecular formula C16H28N4OS and a molecular weight of 324.49 g/mol. Its IUPAC name is N-(2-methylbutan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-methylbutan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide
PubChem CID47542895
Molecular FormulaC16H28N4OS
Molecular Weight324.49 g/mol
Exact Mass324.20
IUPAC NameN-(2-methylbutan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide
SMILESCCC(C)(C)NC(=O)CN1CCCN(c2nc(C)cs2)CC1
InChIInChI=1S/C16H28N4OS/c1-5-16(3,4)18-14(21)11-19-7-6-8-20(10-9-19)15-17-13(2)12-22-15/h12H,5-11H2,1-4H3,(H,18,21)
InChIKeyYRLBJCRJQHGLFM-UHFFFAOYSA-N
XLogP2.27
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylbutan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-(2-methylbutan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide (CID 47542895) is N-(2-methylbutan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-(2-methylbutan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-(2-methylbutan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide is CCC(C)(C)NC(=O)CN1CCCN(c2nc(C)cs2)CC1.
What is the InChIKey of N-(2-methylbutan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is YRLBJCRJQHGLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4OS/c1-5-16(3,4)18-14(21)11-19-7-6-8-20(10-9-19)15-17-13(2)12-22-15/h12H,5-11H2,1-4H3,(H,18,21).
What are the key properties of N-(2-methylbutan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide?
N-(2-methylbutan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 324.49 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylbutan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 47542895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).